[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate

C18H16F3N5O2S2 — CID 158830745

IUPAC[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate
SMILESCc1nc(C)c(-c2csc(CC(=O)OC3CN(c4ncc(C(F)(F)F)cn4)C3)n2)s1
InChIInChI=1S/C18H16F3N5O2S2/c1-9-16(30-10(2)24-9)13-8-29-14(25-13)3-15(27)28-12-6-26(7-12)17-22-4-11(5-23-17)18(19,20)21/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyIWZZBSITCCXVIY-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.67
Rot. Bonds5

About [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate

[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate (PubChem CID 158830745) has the molecular formula C18H16F3N5O2S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate
PubChem CID158830745
Molecular FormulaC18H16F3N5O2S2
Molecular Weight455.49 g/mol
Exact Mass455.07
IUPAC Name[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate
SMILESCc1nc(C)c(-c2csc(CC(=O)OC3CN(c4ncc(C(F)(F)F)cn4)C3)n2)s1
InChIInChI=1S/C18H16F3N5O2S2/c1-9-16(30-10(2)24-9)13-8-29-14(25-13)3-15(27)28-12-6-26(7-12)17-22-4-11(5-23-17)18(19,20)21/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyIWZZBSITCCXVIY-UHFFFAOYSA-N
XLogP3.67
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate (CID 158830745) is [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate is Cc1nc(C)c(-c2csc(CC(=O)OC3CN(c4ncc(C(F)(F)F)cn4)C3)n2)s1.
What is the InChIKey of [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate?
The InChIKey is IWZZBSITCCXVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S2/c1-9-16(30-10(2)24-9)13-8-29-14(25-13)3-15(27)28-12-6-26(7-12)17-22-4-11(5-23-17)18(19,20)21/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate?
[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate has a molecular weight of 455.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl] 2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 158830745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).